quant-met 0.0.16__tar.gz → 0.0.18__tar.gz

quant_met-0.0.18/.coveragerc

@@ -0,0 +1,18 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+[paths]
+source =
+   src
+   */site-packages
+
+[run]
+branch = true
+parallel = true
+source =
+    quant_met
+
+[report]
+show_missing = true
+precision = 2

quant_met-0.0.18/.github/dependabot.yml

@@ -0,0 +1,12 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+# Set update schedule for GitHub Actions
+version: 2
+updates:
+  - package-ecosystem: "github-actions"
+    directory: "/"
+    schedule:
+      # Check for updates to GitHub Actions every week
+      interval: "weekly"

quant_met-0.0.18/.github/workflows/check_version.yml

@@ -0,0 +1,23 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+name: Check version
+
+on:
+  pull_request:
+
+jobs:
+  check-version:
+    name: Check whether verion number is bumped
+    runs-on: ubuntu-latest
+    if: ${{ startsWith(github.head_ref, 'release') }}
+    steps:
+      - uses: getsentry/action-setup-venv@v2.1.0
+        id: venv
+        with:
+          python-version: 3.12.2
+          install-cmd: pip install quant-met poetry
+      - uses: actions/checkout@v4
+      - name: check version
+        run: ./check_version.sh

quant_met-0.0.18/.github/workflows/codspeed.yml

@@ -0,0 +1,33 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+name: CodSpeed
+
+on:
+  push:
+    branches:
+      - "main"
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  benchmarks:
+    name: Run benchmarks
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Install uv
+        run: pip install uv
+      - name: Install dependencies
+        run: uv venv
+      - name: Install dependencies
+        run: uv sync --group test
+      - name: Run benchmarks
+        uses: CodSpeedHQ/action@v3
+        with:
+          token: ${{ secrets.CODSPEED_TOKEN }}
+          run: uv run pytest tests/ --codspeed

quant_met-0.0.18/.github/workflows/integration_tests.yml

@@ -0,0 +1,39 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+name: Integration tests
+
+on:
+  workflow_call:
+  pull_request:
+  push:
+    branches:
+      - 'main'
+
+permissions:
+  pull-requests: write
+
+jobs:
+  test:
+    name: Integration tests
+    if: ${{ contains(github.event.head_commit.message, 'needs-integration') || github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/') }}
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - name: Setup python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Install tox and uv
+        run: python -m pip install uv
+      - name: Setup uv
+        run: uv venv
+      - name: Install tox-uv
+        run: uv tool install tox --with tox-uv
+      - name: Install tox-gh
+        run: uv pip install tox-gh>=1.2
+      - name: Run test suite
+        run: uv tool run tox -e py312 -- --with-slow-integration

quant_met-0.0.18/.github/workflows/publish.yml

@@ -0,0 +1,28 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+name: Publish python package
+
+on:
+  push:
+    tags:
+      - "*.*.*"
+
+permissions:
+  pull-requests: write
+
+jobs:
+  tests:
+    uses: ./.github/workflows/integration_tests.yml
+  build:
+    needs: [tests]
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+    steps:
+      - uses: actions/checkout@v4
+      - name: Install uv
+        uses: astral-sh/setup-uv@v5
+      - name: Build and publish to pypi
+        run: uv build && uv publish

quant_met-0.0.18/.github/workflows/unit_tests.yml

@@ -0,0 +1,40 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+name: Unit tests, linting and type checking
+
+on:
+  workflow_call:
+  pull_request:
+  push:
+    branches:
+      - 'main'
+
+permissions:
+  pull-requests: write
+
+jobs:
+  test:
+    name: Unit tests
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - name: Setup python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Install tox and uv
+        run: python -m pip install uv
+      - name: Setup uv
+        run: uv venv
+      - name: Install tox-uv
+        run: uv tool install tox --with tox-uv
+      - name: Install tox-gh
+        run: uv pip install tox-gh>=1.2
+      - name: Run test suite
+        run: uv tool run tox -- --without-slow-integration
+      - name: Coveralls
+        uses: coverallsapp/github-action@v2

quant_met-0.0.18/.gitignore

@@ -0,0 +1,14 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+.idea/
+.coverage
+coverage.xml
+report.xml
+.tox/
+**/__pycache__/
+docs/build
+.hypothesis/
+result_images/
+**/.DS_Store

quant_met-0.0.18/.pre-commit-config.yaml

@@ -0,0 +1,32 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+repos:
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.6.0
+  hooks:
+    - id: check-toml
+    - id: check-yaml
+    - id: end-of-file-fixer
+    - id: trailing-whitespace
+- repo: https://github.com/fsfe/reuse-tool
+  rev: v4.0.3
+  hooks:
+    - id: reuse
+- repo: https://github.com/astral-sh/ruff-pre-commit
+  # Ruff version.
+  rev: v0.5.0
+  hooks:
+    # Run the linter.
+    - id: ruff
+      types_or: [ python, pyi, jupyter ]
+      args: [ --fix, src ]
+    # Run the formatter.
+    - id: ruff-format
+      types_or: [ python, pyi, jupyter ]
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.6.0
+  hooks:
+  - id: no-commit-to-branch
+    args: [ --branch, main ]

quant_met-0.0.18/.readthedocs.yaml

@@ -0,0 +1,33 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+# .readthedocs.yaml
+# Read the Docs configuration file
+# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+
+# Required
+version: 2
+
+# Set the OS, Python version and other tools you might need
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+
+# Build documentation in the "docs/" directory with Sphinx
+sphinx:
+  configuration: docs/source/conf.py
+  fail_on_warning: false
+
+# Optionally build your docs in additional formats such as PDF and ePub
+# formats:
+#    - pdf
+#    - epub
+
+# Optional but recommended, declare the Python requirements required
+# to build your documentation
+# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
+python:
+    install:
+    - requirements: docs/requirements.txt

quant_met-0.0.18/CHANGELOG.rst

@@ -0,0 +1,285 @@
+
+.. _changelog-0.0.18:
+
+0.0.18 — 2025-01-10
+-------------------
+
+Added
+^^^^^
+
+- Control parameter to calculate SC current, superfluid weight and free energy in scf calculation
+.. SPDX-FileCopyrightText: 2024 Tjark Sievers
+..
+.. SPDX-License-Identifier: MIT
+
+.. _changelog-0.0.17:
+
+0.0.17 — 2025-01-10
+-------------------
+
+Added
+^^^^^
+
+- Method to calculate free energy for a given hamiltonian
+
+- Method to calculate current density for a given Hamiltonian
+
+Changed
+^^^^^^^
+
+- Speedup of calculation of superfluid weight via caching of intermediate values
+
+Fixed
+^^^^^
+
+- Sign in calculation of superfluid weight
+
+.. _changelog-0.0.16:
+
+0.0.16 — 2024-11-22
+-------------------
+
+Fixed
+^^^^^
+
+- Fit for critical temperatures
+
+.. _changelog-0.0.15:
+
+0.0.15 — 2024-11-21
+-------------------
+
+Fixed
+^^^^^
+
+- Fixed some cases of the crit_temp routine going into the wrong direction
+
+.. _changelog-0.0.14:
+
+0.0.14 — 2024-11-20
+-------------------
+
+Changed
+^^^^^^^
+
+- crit-temp routine now saves a sample Hamiltonian besides the critical temperatures
+
+Fixed
+^^^^^
+
+- Search for T_C bounds, so that it does not loop anymore in certain cases
+
+.. _changelog-0.0.13:
+
+0.0.13 — 2024-11-19
+-------------------
+
+Added
+^^^^^
+
+- Routine to search for transition temperature
+
+.. _changelog-0.0.12:
+
+0.0.12 — 2024-11-09
+-------------------
+
+Changed
+^^^^^^^
+
+- Use numpy allclose function in covergence criterium
+
+.. _changelog-0.0.11:
+
+0.0.11 — 2024-11-08
+-------------------
+
+Changed
+^^^^^^^
+
+- Option to set maximum number of iterations in self-consistency loop
+
+- Convergence criterium changed to be relative, i.e. the change in gap components is divided by the old gap components and then compared to the epsilon
+
+.. _changelog-0.0.10:
+
+0.0.10 — 2024-11-06
+-------------------
+
+Added
+^^^^^
+
+- Gap equation at zero temperature
+
+- Proper logging and debug mode
+
+Fixed
+^^^^^
+
+- Typing in Hamiltonian classes, so the from_file method returns the corresponding subclass
+
+.. _changelog-0.0.9:
+
+0.0.9 — 2024-10-28
+------------------
+
+Changed
+^^^^^^^
+
+- Save all simulation parameters into the output file
+
+- Restructured mean_field Hamiltonian classes, so more functionality is concentrated in the base class
+
+Fixed
+^^^^^
+
+- Fixed mistake in gap equation: had the algebra wrong, leading to the self-consistency not converging correctly
+
+.. _changelog-0.0.8:
+
+0.0.8 — 2024-10-23
+------------------
+
+Removed
+^^^^^^^
+
+- Functions to calculate free energy, as they are not needed anymore with the new self-consistency solver
+
+Added
+^^^^^
+
+- Command-line-interface to run input files
+
+- Finite momentum pairing into BdG Hamiltonian and self-consistency
+
+- Finite momentum pairing into input file
+
+- Function in Hamiltonian to calculate spectral gap from DOS
+
+Changed
+^^^^^^^
+
+- Put Hamiltonians into subpackage under mean_field
+
+Fixed
+^^^^^
+
+- Take lattice as argument in self-consistency, dont use Graphene lattice as default
+
+.. _changelog-0.0.7:
+
+0.0.7 — 2024-10-15
+------------------
+
+Added
+^^^^^
+
+- Function to calculate density of states from bands
+
+Changed
+^^^^^^^
+
+- Multiply out phase factor of first entry in gap equation
+
+Fixed
+^^^^^
+
+- Sum over bands for calculation of quantum metric in normal state as well
+
+.. _changelog-0.0.6:
+
+0.0.6 — 2024-10-07
+------------------
+
+Added
+^^^^^
+
+- Class bundling all aspects concerning lattice geometry
+
+- Plotting methods for superfluid weight and quantum metric
+
+- Proper self-consistent calculation of gap
+
+- Implemented finite temperature into self-consistency calculation
+
+- One band tight binding Hamiltonian
+
+Changed
+^^^^^^^
+
+- Moved formatting of plots into a separate method
+
+- Renamed variables in classes to be consistent and clearer
+
+.. _changelog-0.0.5:
+
+0.0.5 — 2024-08-27
+------------------
+
+Fixed
+^^^^^
+
+- Correct calculation of superfluid weight using the unitary matrix diagonalising the BdG Hamiltonian
+
+.. _changelog-0.0.4:
+
+0.0.4 — 2024-07-10
+------------------
+
+Added
+^^^^^
+
+- Implemented calculation of quantum metric for BdG states
+
+Changed
+^^^^^^^
+
+- Hamiltonian methods now construct matrices in one turn from the whole k point list, this should significantly speed up calculations
+
+.. _changelog-0.0.3:
+
+0.0.3 — 2024-07-05
+------------------
+
+Added
+^^^^^
+
+- Add formula to calculate quantum metric
+
+Changed
+^^^^^^^
+
+- Rename hamiltonians namespace to mean_field
+
+- Implemented wrappers around the free energy calculation to calculate with a complex, real or uniform (in the orbitals) order parameter
+
+- Calculate and return all components of the superfluid weight
+
+.. _changelog-0.0.2:
+
+0.0.2 — 2024-07-01
+------------------
+
+Added
+^^^^^
+
+- Can save and read results for a Hamiltonian, including parameters
+
+- Calculation of superfluid weight
+
+- Calculation of free energy at zero temperature
+
+Changed
+^^^^^^^
+
+- Put units into plots
+
+.. _changelog-0.0.1:
+
+0.0.1 — 2024-05-31
+------------------
+
+Added
+^^^^^
+
+- Initial release with solid treatment of noninteracting models and gap equation ansatz

quant_met-0.0.18/Makefile

@@ -0,0 +1,49 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+SHELL:=/bin/bash
+
+CONDA_ENV_NAME := quant-met-dev
+
+# Variables to test the conda environment
+ifeq (,$(shell which conda))
+	HAS_CONDA=False
+else
+	HAS_CONDA=True
+	ENV_DIR=$(shell conda info --base)
+	MY_ENV_DIR=$(ENV_DIR)/envs/$(CONDA_ENV_NAME)
+	CONDA_ACTIVATE=. $$(conda info --base)/etc/profile.d/conda.sh ; conda activate
+endif
+
+build:
+	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && poetry build
+
+
+
+.PHONY: help
+help: # Show help for each of the Makefile recipes.
+	@grep -E '^[a-zA-Z0-9 -]+:.*#'  Makefile | sort | while read -r l; do printf "\033[1;32m$$(echo $$l | cut -f 1 -d':')\033[00m:$$(echo $$l | cut -f 2- -d'#')\n"; done
+
+
+.PHONY: clean
+clean: # Clean up build files.
+	@rm -r dist/
+
+
+environment: # Install the development environment.
+ifeq (True,$(HAS_CONDA))
+ifneq ("$(wildcard $(MY_ENV_DIR))","") # check if the directory is there
+	@echo ">>> Found $(CONDA_ENV_NAME) environment in $(MY_ENV_DIR)."
+	conda env update -f environment.yml -n $(CONDA_ENV_NAME) --prune
+else
+	@echo ">>> Detected conda, but $(CONDA_ENV_NAME) is missing in $(ENV_DIR). Installing ..."
+	conda env create -f environment.yml -n $(CONDA_ENV_NAME)
+endif
+	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && poetry install
+	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && pre-commit install
+	@echo ">>> Everything installed, use 'conda activate $(CONDA_ENV_NAME)' to use the environment."
+else
+	@echo ">>> Install conda first."
+	exit
+endif

{quant_met-0.0.16 → quant_met-0.0.18}/PKG-INFO

@@ -1,24 +1,20 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.16
+Version: 0.0.18
 Summary: Calculate superconductivity in flat-band systems.
-Home-page: https://quant-met.tjarksievers.de
-Author: Tjark Sievers
-Author-email: tsievers@physnet.uni-hamburg.de
-Requires-Python: >=3.11,<3.13
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.11
-Classifier: Programming Language :: Python :: 3.12
-Requires-Dist: click (>=8.1.7,<9.0.0)
-Requires-Dist: h5py (>=3.12.1,<4.0.0)
-Requires-Dist: matplotlib (>=3.9.2,<4.0.0)
-Requires-Dist: numpy (>=2.1.2,<3.0.0)
-Requires-Dist: numpydantic (>=1.6.4,<2.0.0)
-Requires-Dist: pandas (>=2.2.3,<3.0.0)
-Requires-Dist: pydantic (>=2.9.2,<3.0.0)
-Requires-Dist: scipy (>=1.14.1,<2.0.0)
-Requires-Dist: tables (>=3.10.1,<4.0.0)
-Project-URL: Repository, https://github.com/Ruberhauptmann/quant-met
+Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
+License-File: LICENSE.txt
+Requires-Python: >=3.11
+Requires-Dist: click>=8.1.8
+Requires-Dist: h5py>=3.12.1
+Requires-Dist: matplotlib>=3.10.0
+Requires-Dist: numba>=0.60.0
+Requires-Dist: numpy<2.1
+Requires-Dist: numpydantic>=1.6.6
+Requires-Dist: pandas>=2.2.3
+Requires-Dist: pydantic>=2.10.4
+Requires-Dist: scipy>=1.15.0
+Requires-Dist: tables>=3.10.2
 Description-Content-Type: text/markdown
 
 <!--
@@ -29,6 +25,7 @@ SPDX-License-Identifier: MIT
 
 # quant-met
 
+[![DOI](https://zenodo.org/badge/800628635.svg)](https://zenodo.org/badge/latestdoi/800628635)
 [![Test](https://github.com/Ruberhauptmann/quant-met/actions/workflows/unit_tests.yml/badge.svg)](https://github.com/Ruberhauptmann/quant-met/actions/workflows/unit_tests.yml)
 [![Coverage Status](https://coveralls.io/repos/github/Ruberhauptmann/quant-met/badge.svg?branch=main)](https://coveralls.io/github/Ruberhauptmann/quant-met?branch=main)
 [![PyPI - Python Version](https://img.shields.io/pypi/pyversions/quant-met)](https://pypi.org/project/quant-met/)
@@ -36,13 +33,14 @@ SPDX-License-Identifier: MIT
 
 quant-met is a python package to treat superconductivity in flat-band systems.
 
+More information:
 - Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
-- user guide see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
+- [User guide](https://quant-met.tjarksievers.de/en/latest/user_guide.html)
+
 
 ## Contributing
 
 This is a personal project, very geared to the work I did in my master's thesis.
-If someone is using this and experiencing bugs or want the software extended, feel free to open an issue!
-
-If you want to contribute, see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
+If someone is using this and experiencing bugs or want the software extended, feel free to open an [issue](https://github.com/Ruberhauptmann/quant-met/issues/new/choose)!
 
+If you want to contribute, see [documentation](https://quant-met.tjarksievers.de/en/latest/development.html).